methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate

C25H31Cl2N3O6 — CID 58232142

About methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate

methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate (PubChem CID 58232142) has the molecular formula C25H31Cl2N3O6 and a molecular weight of 540.44 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate
• PubChem CID: 58232142
• Molecular Formula: C25H31Cl2N3O6
• Molecular Weight: 540.44 g/mol
• Exact Mass: 539.16
• IUPAC Name: methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate
• SMILES: COC(=O)C(CC(=O)N1C[C@@H](C)C[C@H](O)C1)N1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
• InChI: InChI=1S/C25H31Cl2N3O6/c1-16-11-18(31)15-29(14-16)24(34)13-21(25(35)36-2)30-10-9-28(8-7-23(30)33)22(32)6-4-17-3-5-19(26)20(27)12-17/h3-6,12,16,18,21,31H,7-11,13-15H2,1-2H3/b6-4+/t16-,18-,21?/m0/s1
• InChIKey: HGXATLTVMMHYAN-AFOMIXGESA-N
• XLogP: 2.23
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.44
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate?

The IUPAC name of methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate (CID 58232142) is methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate is COC(=O)C(CC(=O)N1C[C@@H](C)C[C@H](O)C1)N1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O.

What is the InChIKey of methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate?

The InChIKey is HGXATLTVMMHYAN-AFOMIXGESA-N. The full InChI is InChI=1S/C25H31Cl2N3O6/c1-16-11-18(31)15-29(14-16)24(34)13-21(25(35)36-2)30-10-9-28(8-7-23(30)33)22(32)6-4-17-3-5-19(26)20(27)12-17/h3-6,12,16,18,21,31H,7-11,13-15H2,1-2H3/b6-4+/t16-,18-,21?/m0/s1.

What are the key properties of methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate?

methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate has a molecular weight of 540.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(3S,5S)-3-hydroxy-5-methylpiperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58232142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).